GENERAL INFO

Title: 000213946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19ClN2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1606.25236169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5714 1.3385 4.0491 4.3027

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1061 -153.0130 -186.9247 -8.9198 -2.3712 17.7847

JOB |

Energies

Energy Value Units
SCF Done: -1606.25237209 Eh
Zero-point correction 0.362372 Eh
Thermal correction to Energy 0.385943 Eh
Thermal correction to Enthalpy 0.386887 Eh
Thermal correction to Gibbs Free Energy 0.306636 Eh
Sum of electronic and zero-point Energies -1605.890000 Eh
Sum of electronic and thermal Energies -1605.866430 Eh
Sum of electronic and thermal Enthalpies -1605.865485 Eh
Sum of electronic and thermal Free Energies -1605.945736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1830 -0.9412 4.1946 4.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3901 -149.9233 -185.2343 -8.9041 -7.3367 -17.5802

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